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NCID-ZINC04769154

 MMsINC code: MMs02401883
Type: Neutral
Formula: C9H16O
SMILES:   O=C(C)C1CCC(C)C1C
InChI:   InChI=1/C9H16O/c1-6-4-5-9(7(6)2)8(3)10/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245938  Sterimol/B1: 2.48237  Sterimol/B2: 3.001  Sterimol/B3: 4.17304
  Sterimol/B4: 4.94107  Sterimol/L: 10.6677 
 
 Surface and Volume Properties
  Accessible surface: 341.825  Positive charged surface: 243.427  Negative charged surface: 98.3981  Volume: 160.5
  Hydrophobic surface: 276.483  Hydrophilic surface: 65.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.